The isotope effect on the Henry's law coefficients of methane in aqueous solution ͑H/D and 12 C/ 13 C substitution͒ are interpreted using the statistical mechanical theory of condensed phase isotope effects. The missing spectroscopic data needed for the implementation of the theory were obtained either experimentally ͑infrared measurements͒, by computer simulation ͑molecular dynamics technique͒, or estimated using the Wilson's GF matrix method. The order of magnitude and sign of both solute isotope effects can be predicted by the theory. Even a crude estimation based on data from previous vapor pressure isotope effect studies of pure methane at low temperature can explain the inverse effect found for the solubility of deuterated methane in water.
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